[DFTB-Plus-User] Mulliken analysis along the trajectory

[Bálint Aradi]

Dear Dongyu,

sorry, to be more precise, the xyz output contains the mulliken 
population, not the gross charge, so you would have to substract the nr. 
of electrons in the neutral state.

As for the ESP, we have this quantity, but we do not print it currently. 
It should not be compplicated, but we did not implement it yet. As a 
workaround for the moment, you use the ElectrostaticPotential option, 
and specify the atomic positions as Points.

Best regards,

Bálint


On 28.02.24 16:54, Lyu, Dongyu wrote:
> Dear Bálint,
> 
> Thanks for your reply.
> For the charges, why the printed charges in the xyz output file for the 
> last frame are different from the atomic gross charges written in the 
> detailed.out? Are they the same property?
> Regarding EPS, Is it possible to extract the value of the electrostatic 
> potential at the position of the atom for each frame during the simulation?
> 
> Best regards,
> Dongyu
> 
> 
> ------------------------------------------------------------------------
> *From:* DFTB-Plus-User 
> <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint 
> Aradi <aradi at uni-bremen.de>
> *Sent:* Wednesday, February 28, 2024 4:14 PM
> *To:* dftb-plus-user at mailman.zfn.uni-bremen.de 
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* Re: [DFTB-Plus-User] Mulliken analysis along the trajectory
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> 
> Dear Donyu,
> 
> you can find the atomic gross charges in the xyz output file, just after
> the coordinates, for every atom. This is a convention several programs
> understand.
> 
> What do you mean by ESP? The value of the electrostatic potential at the
> position of the atom?
> 
> Best regards,
> 
> Bálint
> 
> On 27.02.24 16:30, Lyu, Dongyu wrote:
>> Dear DFTB-plus-User group,
>>
>> I am trying to perform the ground state dynamics of a molecule in gas
>> phase and run the Mulliken Analysis. In the output files I can find the
>> atomic gross charges in detailed.out , which contains the detailed
>> information for the last frame only. Is it possible to do this analysis
>> along the trajectory and print out the Mulliken charges for each step
>> during the simulation? What should I change in the input file?
>> Also, is it possible to print out the ESP of each atom during the
>> simulation?
>> Here is the input file I used:
>> Geometry = GenFormat {
>>   <<< "TMP.gen"
>> }
>>
>> Driver = VelocityVerlet{
>>   TimeStep [fs] = 1.0
>>   Thermostat = NoseHoover {
>>     Temperature [Kelvin] = 300
>>     CouplingStrength [cm^-1] = 3200
>>   }
>>   Steps = 10000
>>   MovedAtoms = 1:-1
>>   MDRestartFrequency = 1
>> }
>>
>> Hamiltonian = DFTB {
>>   Charge = 4
>>   SCC = Yes
>>   SCCTolerance = 1e-7
>>   MaxAngularMomentum {
>>     C = "p"
>>     N = "p"
>>     H = "s"
>>   }
>>   SlaterKosterFiles = Type2FileNames {
>>     Prefix = "/people/FMO/slko/slko/"
>>     Separator = "-"
>>     Suffix = ".skf"
>>   }
>>   ThirdOrderFull = Yes
>>   HubbardDerivs {
>>     C = -0.1492
>>     N = -0.1535
>>     H = -0.1857
>>   }
>> HCorrection = Damping {
>>     Exponent = 4.0
>>   }
>>
>>   Filling = Fermi {
>>     Temperature [ Kelvin ] = 300.0
>>   }
>> }
>>
>> Analysis = {
>>   MullikenAnalysis = Yes
>>   WriteNetCharges = Yes
>>   CalculateForces = Yes
>> }
>> Options = {
>>   WriteDetailedOut = Yes
>> }
>>
>> ParserOptions = {
>> IgnoreUnprocessedNodes = Yes
>> }
>>
>> I would appreciate it if you could help!
>>
>> Best regards,
>> Donyu
>>
>>
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> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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